2-[(4E)-5-methylidene-4-prop-2-enylidene-1H-imidazol-2-yl]acetonitrile

C9H9N3 — CID 89341327

IUPAC2-[(4E)-5-methylidene-4-prop-2-enylidene-1H-imidazol-2-yl]acetonitrile
SMILESC=C/C=c1/nc(CC#N)[nH]c1=C
InChIInChI=1S/C9H9N3/c1-3-4-8-7(2)11-9(12-8)5-6-10/h3-4H,1-2,5H2,(H,11,12)/b8-4+
InChIKeyMNLDSKCTQLAQFA-XBXARRHUSA-N
MW159.19 g/mol
LogP-0.15
Rot. Bonds2

About 2-[(4E)-5-methylidene-4-prop-2-enylidene-1H-imidazol-2-yl]acetonitrile

2-[(4E)-5-methylidene-4-prop-2-enylidene-1H-imidazol-2-yl]acetonitrile (PubChem CID 89341327) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 2-[(4E)-5-methylidene-4-prop-2-enylidene-1H-imidazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(4E)-5-methylidene-4-prop-2-enylidene-1H-imidazol-2-yl]acetonitrile
PubChem CID89341327
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name2-[(4E)-5-methylidene-4-prop-2-enylidene-1H-imidazol-2-yl]acetonitrile
SMILESC=C/C=c1/nc(CC#N)[nH]c1=C
InChIInChI=1S/C9H9N3/c1-3-4-8-7(2)11-9(12-8)5-6-10/h3-4H,1-2,5H2,(H,11,12)/b8-4+
InChIKeyMNLDSKCTQLAQFA-XBXARRHUSA-N
XLogP-0.15
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-5-methylidene-4-prop-2-enylidene-1H-imidazol-2-yl]acetonitrile?
The IUPAC name of 2-[(4E)-5-methylidene-4-prop-2-enylidene-1H-imidazol-2-yl]acetonitrile (CID 89341327) is 2-[(4E)-5-methylidene-4-prop-2-enylidene-1H-imidazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[(4E)-5-methylidene-4-prop-2-enylidene-1H-imidazol-2-yl]acetonitrile?
The canonical SMILES for 2-[(4E)-5-methylidene-4-prop-2-enylidene-1H-imidazol-2-yl]acetonitrile is C=C/C=c1/nc(CC#N)[nH]c1=C.
What is the InChIKey of 2-[(4E)-5-methylidene-4-prop-2-enylidene-1H-imidazol-2-yl]acetonitrile?
The InChIKey is MNLDSKCTQLAQFA-XBXARRHUSA-N. The full InChI is InChI=1S/C9H9N3/c1-3-4-8-7(2)11-9(12-8)5-6-10/h3-4H,1-2,5H2,(H,11,12)/b8-4+.
What are the key properties of 2-[(4E)-5-methylidene-4-prop-2-enylidene-1H-imidazol-2-yl]acetonitrile?
2-[(4E)-5-methylidene-4-prop-2-enylidene-1H-imidazol-2-yl]acetonitrile has a molecular weight of 159.19 g/mol, XLogP of -0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-5-methylidene-4-prop-2-enylidene-1H-imidazol-2-yl]acetonitrile is sourced from PubChem (CID 89341327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).